CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2452_p0 (609)

Formula C₁₈H₂₂ClNO₆

MW 383.83

InChIKey SBALNGLYQFMKPR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 0.9823

PSA 94.09

MR 95.0835

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.18442

PM7_Total_Energy_ev -4730.79919

PM7_Electronic_Energy_ev -40748.68476

PM7_Dipole_Debye 3.13256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 331.04

PM7_COSMO_Volue_cubic_ang 421.47

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.7365

PM7_Electronigativity_ev 4.7365

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.6156502564999418

OPENEYE_Name (1~{S},4'~{S},6~{S},10~{R},11~{S})-11-chloro-4'-hydroxy-3',4,5-trimethoxy-spiro[7-azatricyclo[4.3.3.0^{1,6}]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione

SMILES C1=C(C(C2(C1=O)C(CC34C2(CC(=O)C(=C3OC)OC)CCN4)Cl)O)OC

Canonical_SMILES COC1=CC(=O)[C@@]2([C@@H]1O)[C@@H](Cl)C[C@@]13[C@@]2(CCN1)CC(=O)C(=C3OC)OC

InChI 1/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3

InChI_3D 1S/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3/t11-,14+,16+,17+,18+/m0/s1

AuxInfo 1/0/N:17,16,18,8,10,1,7,9,6,3,12,5,2,11,4,15,13,14,26,19,21,20,22,24,23,25/rA:48cCCCCCCCCCCCCCCCCCCNOOOOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s6;;;s8;s3;s9;s4s9;s5s11s12;s7s8s13s14;;;;s10s13;d5;d6;s11;s2s16;s3s17;s4s18;s12;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s22;/rC:;4.118,-2.7681,0;-.309,-.9511,0;3.618,-1.9021,0;1,0,0;5.118,-2.7681,0;5.618,-1.9021,0;6.7872,-1.7792,0;2.9271,-.9511,0;7.7007,-1.3725,0;.5,-1.5388,0;2.118,-.3633,0;2.618,-1.9021,0;1.309,-.9511,0;6.118,-1.0361,0;4.118,-4.5002,0;-2.0032,-.5909,0;5.493,-.3866,0;7.5962,-.378,0;1.5878,.809,0;5.618,-3.6342,0;1.1691,-2.282,0;3.618,-3.6342,0;-1.2601,-1.2601,0;4.493,-.3866,0;2.7872,.3799,0;-.2939,.4045,0;5.185,-1.6521,0;6.051,-2.1521,0;7.0372,-2.2122,0;6.3827,-2.0731,0;3.1771,-.518,0;3.3838,-1.1544,0;8.1898,-1.2685,0;7.8552,-1.848,0;.1654,-1.9104,0;1.7835,.0083,0;4.551,-4.2502,0;3.685,-4.7502,0;4.368,-4.9332,0;-1.6687,-.2194,0;-2.3378,-.9625,0;-2.3748,-.2564,0;5.493,-.8866,0;5.493,.1134,0;5.993,-.3866,0;7.9678,-.0434,0;1.6582,-2.178,0;

Duplicates ChEBI2452_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2452_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2452_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2452_p0.sdf

Formula	C₁₈H₂₂ClNO₆
MW	383.83
InChIKey	SBALNGLYQFMKPR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	0.9823
PSA	94.09
MR	95.0835
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.18442
PM7_Total_Energy_ev	-4730.79919
PM7_Electronic_Energy_ev	-40748.68476
PM7_Dipole_Debye	3.13256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	331.04
PM7_COSMO_Volue_cubic_ang	421.47
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.7365
PM7_Electronigativity_ev	4.7365
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.6156502564999418
OPENEYE_Name	(1~{S},4'~{S},6~{S},10~{R},11~{S})-11-chloro-4'-hydroxy-3',4,5-trimethoxy-spiro[7-azatricyclo[4.3.3.0^{1,6}]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione
SMILES	C1=C(C(C2(C1=O)C(CC34C2(CC(=O)C(=C3OC)OC)CCN4)Cl)O)OC
Canonical_SMILES	COC1=CC(=O)[C@@]2([C@@H]1O)[C@@H](Cl)C[C@@]13[C@@]2(CCN1)CC(=O)C(=C3OC)OC
InChI	1/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3
InChI_3D	1S/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3/t11-,14+,16+,17+,18+/m0/s1
AuxInfo	1/0/N:17,16,18,8,10,1,7,9,6,3,12,5,2,11,4,15,13,14,26,19,21,20,22,24,23,25/rA:48cCCCCCCCCCCCCCCCCCCNOOOOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s6;;;s8;s3;s9;s4s9;s5s11s12;s7s8s13s14;;;;s10s13;d5;d6;s11;s2s16;s3s17;s4s18;s12;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s22;/rC:;4.118,-2.7681,0;-.309,-.9511,0;3.618,-1.9021,0;1,0,0;5.118,-2.7681,0;5.618,-1.9021,0;6.7872,-1.7792,0;2.9271,-.9511,0;7.7007,-1.3725,0;.5,-1.5388,0;2.118,-.3633,0;2.618,-1.9021,0;1.309,-.9511,0;6.118,-1.0361,0;4.118,-4.5002,0;-2.0032,-.5909,0;5.493,-.3866,0;7.5962,-.378,0;1.5878,.809,0;5.618,-3.6342,0;1.1691,-2.282,0;3.618,-3.6342,0;-1.2601,-1.2601,0;4.493,-.3866,0;2.7872,.3799,0;-.2939,.4045,0;5.185,-1.6521,0;6.051,-2.1521,0;7.0372,-2.2122,0;6.3827,-2.0731,0;3.1771,-.518,0;3.3838,-1.1544,0;8.1898,-1.2685,0;7.8552,-1.848,0;.1654,-1.9104,0;1.7835,.0083,0;4.551,-4.2502,0;3.685,-4.7502,0;4.368,-4.9332,0;-1.6687,-.2194,0;-2.3378,-.9625,0;-2.3748,-.2564,0;5.493,-.8866,0;5.493,.1134,0;5.993,-.3866,0;7.9678,-.0434,0;1.6582,-2.178,0;
Duplicates	ChEBI2452_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2452_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2452_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2452_p0.sdf